Amylostatin XG

Details

• Internal ID: 8ac877f5-f5d0-432e-bec2-6fbb1be0f049
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: (3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• InChI: InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18?,19-/m1/s1
• InChI Key: SNMISNLUIRCRQE-YOQJKDJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₃NO₁₃
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.19519011 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -6.40
• Atomic LogP (AlogP): -6.39
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9658	96.58%
Caco-2	-	0.9146	91.46%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5032	50.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8431	84.31%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8657	86.57%
P-glycoprotein inhibitior	-	0.7760	77.60%
P-glycoprotein substrate	-	0.7111	71.11%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8060	80.60%
CYP3A4 inhibition	-	0.9860	98.60%
CYP2C9 inhibition	-	0.8677	86.77%
CYP2C19 inhibition	-	0.8392	83.92%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.8791	87.91%
CYP2C8 inhibition	-	0.6799	67.99%
CYP inhibitory promiscuity	-	0.7163	71.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9685	96.85%
Skin irritation	-	0.8215	82.15%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6552	65.52%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8071	80.71%
Acute Oral Toxicity (c)	IV	0.6165	61.65%
Estrogen receptor binding	-	0.4924	49.24%
Androgen receptor binding	-	0.5632	56.32%
Thyroid receptor binding	+	0.6504	65.04%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6874	68.74%
PPAR gamma	+	0.5260	52.60%
Honey bee toxicity	-	0.7224	72.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8165	81.65%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2045	P04746	Pancreatic alpha-amylase	75 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.15%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.87%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.64%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.75%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.87%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100966752
• LOTUS: LTS0243900
• wikiData: Q105256560